51547847 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 23 24 20 14 7 14 33 9 12 34 9 13 8 9 25 10 11 26 27 28 29 30 31 32 13 15 16 17 18 35 19 36 20 21 19 37 38 22 23 39 24 40 24 41 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 7 4 8 9 25 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 6.7082 1.5806 1.905 0.6131 -2.9092 -1.8932 -0.6208 -0.7117 -1.7946 -0.7565 -1.9532 -3.7856 -3.1285 1.7841 -5.0579 -3.7635 2.9688 -5.6751 -5.0413 2.8048 4.2473 3.9194 5.3618 5.1979 -0.6049 0.1779 0.1154 -0.7496 -1.6585 -1.9868 -1.9266 -2.8842 0.6146 -3.0633 -5.5478 -3.2793 -6.6672 -5.5464 4.3946 3.774 6.351 2.3479 1.5834 -2.1133 -0.7961 -0.7557 0.4804 -1.537 -2.7217 -0.5792 -2.2375 -3.584 0.2576 1.0155 -1.1562 0.5668 2.1529 -0.3103 1.7021 2.4826 1.0384 -0.8667 1.8306 -0.0746 1.2741 -1.9587 -3.353 -1.622 -3.0941 -1.656 -3.9021 -4.4881 -3.0582 -0.0225 -1.4998 -0.0404 2.7657 1.9818 3.3593 -1.9164 2.8795 -0.5237 0.5307 -0.0314 -1.447 -0.043 -0.9004 0.6423 -0.2092 0.7914 -0.1288 2.2466 0.5214 -0.6078 0.3576 -0.6868 -1.0901 0.8843 -0.3909 -0.5547 0.415 -0.0744 -0.4312 0.2015 -0.1556 0.1608 -1.2238 0.6686 2.4897 2.93 2.4624 -0.5258 1.1399 0.7548 0.6154 -1.568 -1.8427 1.638 -0.9006 0.8121 -0.6715 0.4462 -0.1911 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 03128EC700000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 45.8103 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.778 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10291535 26 18270684280406602745 10595046 47 18131627868490231325 10692045 39 18042394743254318786 10906281 52 18340502109583265916 12403259 118 18119243111708033084 12633257 1 17749664190606089588 13103583 49 12540698072560792749 13402501 40 18412261735769814308 13540713 4 18269294459556340542 13544653 18 10159690300835903459 14251764 30 8935001481940713656 14251764 38 18266180719845686500 14931854 50 18060136505576882197 15196674 1 18342739611229029836 15238133 3 18114187454058776916 17357779 13 10735591332964467419 17780758 139 12613022890473243956 17980427 26 18266164050671845303 18608769 82 18341332309918979507 19784866 34 18336263428081073521 20567600 254 18186799145752977781 21033648 144 18335691763312046206 21033648 29 17458617874480073389 21298829 104 18343022159911466193 21401589 2 18410582794451148817 21421861 104 17750217155261383282 22182313 1 18056786379804513638 22950370 63 8718822106809076158 23558518 356 17970916780458681659 23559900 14 18342461388112761726 283562 15 18116710914549007115 2838139 119 18272084968147635588 2916195 48 18409730651380467181 335352 9 18340489976848950014 3380486 145 17471584698949524971 4073 2 18261956362418285210 4258327 124 17459763703077361061 437795 70 11814766325765893593 474 4 18410012092113445003 5104073 3 18186516623010346138 56616090 46 18335424551958836662 5969126 39 18054221309313612399 59755656 520 18260263036416654359 6328613 192 18334585668096004396 633830 44 18269556031775258287 7288768 16 18260548922414123963 9981440 41 18340768234167629850 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 471.76 14.15 3.41 1.15 9.19 1.62 -0.33 -13.78 0.74 -1.67 -1.06 -0.53 0.57 0.94 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1007.57 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 267.7 Conformer RMSD 7 2011.04.04 0.8 Diverse Conformer ID List 6 2012.02.08 1 17 15 26 30 6 29 16 9 24 18 14 22 10 12 21 19 8 25 23 11 5 13 20 3 27 7 4 28 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 30 1 -0.11 12 -0.15 13 0.23 14 0.54 15 -0.15 16 -0.15 17 0.09 18 -0.15 19 -0.15 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.11 3 -0.57 33 0.37 34 0.27 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.73 40 0.15 41 0.15 5 0.03 6 -0.57 7 0.48 9 0.01 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 1 hydrophobe 1 3 acceptor 1 4 donor 1 5 donor 3 5 6 9 cation 3 8 10 11 hydrophobe 5 5 6 9 12 13 rings 6 12 13 15 16 18 19 rings 6 17 20 21 22 23 24 rings 24 1 1 0 0 0 0 0 1 2